# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bfae58a-8805-4fc0-8d7b-2635a325ccef/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Lu3TaO7 / C222_1 (20) / materials id 755660](https://mdr.nims.go.jp/datasets/45ec718d-2092-4dbd-9aa6-9e459ad3ad9e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C222_1"  number: 20  Hall_symbol: "C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.675085860000000,    -5.113092595000000,     0.000000000000000 ] # a  - [     3.675085860000000,     5.113092595000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.238784020000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.463802990000000,  0.999106930000000,  0.260182240000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.000893070000000,  0.536197010000000,  0.239817760000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.462699620000000,  0.462699620000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.537300380000000,  0.537300380000000,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.536197010000000,  0.000893070000000,  0.760182240000000 ]    mass: 174.966800  - symbol: Lu # 6    coordinates: [  0.999106930000000,  0.463802990000000,  0.739817760000000 ]    mass: 174.966800  - symbol: Ta # 7    coordinates: [  0.001488860000000,  0.001488860000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.998511140000000,  0.998511140000000,  0.000000000000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.923051810000000,  0.076948190000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.639878910000000,  0.360121090000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.312494890000000,  0.050846910000000,  0.549226040000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.949153090000000,  0.687505110000000,  0.950773960000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.629153990000000,  0.370846010000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.913456360000000,  0.664960760000000,  0.524299210000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.335039240000000,  0.086543640000000,  0.975700790000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.086543640000000,  0.335039240000000,  0.024299210000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.664960760000000,  0.913456360000000,  0.475700790000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.370846010000000,  0.629153990000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.687505110000000,  0.949153090000000,  0.049226040000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.050846910000000,  0.312494890000000,  0.450773960000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.360121090000000,  0.639878910000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.076948190000000,  0.923051810000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.136051243167418,    -0.097788176276905,     0.000000000000000 ] # a*  - [     0.136051243167418,     0.097788176276905,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.138144748791662 ] # c*unit_cell:  lattice:  - [     7.350171720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.226185190000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.238784020000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.731454960000000,  0.267651970000000,  0.260182240000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.268545040000000,  0.267651970000000,  0.239817760000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.462699620000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.537300380000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.268545040000000,  0.732348030000000,  0.760182240000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.731454960000000,  0.732348030000000,  0.739817760000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.231454960000000,  0.767651970000000,  0.260182240000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 8    coordinates: [  0.768545040000000,  0.767651970000000,  0.239817760000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 9    coordinates: [  0.962699620000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 10    coordinates: [  0.037300380000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 11    coordinates: [  0.768545040000000,  0.232348030000000,  0.760182240000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 12    coordinates: [  0.231454960000000,  0.232348030000000,  0.739817760000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Ta # 13    coordinates: [  0.001488860000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.998511140000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.501488860000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 16    coordinates: [  0.498511140000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.576948190000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.860121090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.181670900000000,  0.869176010000000,  0.549226040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.818329100000000,  0.869176010000000,  0.950773960000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.870846010000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.789208560000000,  0.875752200000000,  0.524299210000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.210791440000000,  0.875752200000000,  0.975700790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.210791440000000,  0.124247800000000,  0.024299210000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.789208560000000,  0.124247800000000,  0.475700790000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.129153990000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.818329100000000,  0.130823990000000,  0.049226040000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.181670900000000,  0.130823990000000,  0.450773960000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.139878910000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.423051810000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.076948190000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.360121090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.681670900000000,  0.369176010000000,  0.549226040000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.318329100000000,  0.369176010000000,  0.950773960000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.370846010000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.289208560000000,  0.375752200000000,  0.524299210000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.710791440000000,  0.375752200000000,  0.975700790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.710791440000000,  0.624247800000000,  0.024299210000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.289208560000000,  0.624247800000000,  0.475700790000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.629153990000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.318329100000000,  0.630823990000000,  0.049226040000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.681670900000000,  0.630823990000000,  0.450773960000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.639878910000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.923051810000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     7.350171720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.226185190000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.477568040000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.731454960000000,  0.267651970000000,  0.130091120000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.731454960000000,  0.267651970000000,  0.630091120000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 3    coordinates: [  0.268545040000000,  0.267651970000000,  0.119908880000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.268545040000000,  0.267651970000000,  0.619908880000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 5    coordinates: [  0.462699620000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.462699620000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 7    coordinates: [  0.537300380000000,  0.000000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.537300380000000,  0.000000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 9    coordinates: [  0.268545040000000,  0.732348030000000,  0.380091120000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.268545040000000,  0.732348030000000,  0.880091120000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 11    coordinates: [  0.731454960000000,  0.732348030000000,  0.369908880000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.731454960000000,  0.732348030000000,  0.869908880000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 13    coordinates: [  0.231454960000000,  0.767651970000000,  0.130091120000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 14    coordinates: [  0.231454960000000,  0.767651970000000,  0.630091120000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 15    coordinates: [  0.768545040000000,  0.767651970000000,  0.119908880000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 16    coordinates: [  0.768545040000000,  0.767651970000000,  0.619908880000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 17    coordinates: [  0.962699620000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 18    coordinates: [  0.962699620000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 19    coordinates: [  0.037300380000000,  0.500000000000000,  0.250000000000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 20    coordinates: [  0.037300380000000,  0.500000000000000,  0.750000000000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 21    coordinates: [  0.768545040000000,  0.232348030000000,  0.380091120000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 22    coordinates: [  0.768545040000000,  0.232348030000000,  0.880091120000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 23    coordinates: [  0.231454960000000,  0.232348030000000,  0.369908880000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 24    coordinates: [  0.231454960000000,  0.232348030000000,  0.869908880000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Ta # 25    coordinates: [  0.001488860000000,  0.000000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.001488860000000,  0.000000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.998511140000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.998511140000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.501488860000000,  0.500000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 30    coordinates: [  0.501488860000000,  0.500000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 31    coordinates: [  0.498511140000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 32    coordinates: [  0.498511140000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.576948190000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.576948190000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.860121090000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.860121090000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.181670900000000,  0.869176010000000,  0.274613020000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.181670900000000,  0.869176010000000,  0.774613020000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.818329100000000,  0.869176010000000,  0.475386980000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.818329100000000,  0.869176010000000,  0.975386980000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.870846010000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.870846010000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.789208560000000,  0.875752200000000,  0.262149605000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.789208560000000,  0.875752200000000,  0.762149605000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.210791440000000,  0.875752200000000,  0.487850395000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.210791440000000,  0.875752200000000,  0.987850395000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.210791440000000,  0.124247800000000,  0.012149605000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.210791440000000,  0.124247800000000,  0.512149605000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.789208560000000,  0.124247800000000,  0.237850395000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.789208560000000,  0.124247800000000,  0.737850395000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.129153990000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.129153990000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.818329100000000,  0.130823990000000,  0.024613020000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.818329100000000,  0.130823990000000,  0.524613020000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.181670900000000,  0.130823990000000,  0.225386980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.181670900000000,  0.130823990000000,  0.725386980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.139878910000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.139878910000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.423051810000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.423051810000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 59  - 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